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BDBM143499

E3L006231
Internal ID: BDB006231
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006231/BDB006231.sdf
Basic Properties
Compound ID
E3L006231
Internal ID
BDB006231
Molecular formula
C29H25Cl2N7O3
Molecular weight
590.471000
Exact mass
589.139593
XLogP
6.1530
TPSA
111.0500
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 0.18000000 nM
3 activity record(s) imported
InChIKey
LXVKCNFEVHJFNO-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCc1nn[nH]n1)C2=O
Aliases
BDBM143499 (preferred) 4-(4-chlorophenyl)-5-[5-chloro-2-(2H-tetrazol-5-ylmethoxy)phenyl]-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (source_name) BDBM143499 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143499 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143499 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143499 Open - 10.7270/Q2K35SC8
PubChem CID89601372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1nc2c(c1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCc1nn[nH]n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006231/BDB006231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006231/BDB006231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006231/BDB006231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006231/BDB006231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006231/BDB006231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143499 IC50 1.8 nM Very high DOI: 10.7270/Q2K35SC8 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143499 IC50 0.18 nM Very high DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143499 IC50 1202 nM Low DOI: 10.7270/Q2K35SC8 1